1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C29H23N3O8 — CID 3848465

About 1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3848465) has the molecular formula C29H23N3O8 and a molecular weight of 541.52 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3848465
• Molecular Formula: C29H23N3O8
• Molecular Weight: 541.52 g/mol
• Exact Mass: 541.15
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)c1
• InChI: InChI=1S/C29H23N3O8/c1-38-18-9-11-24(40-3)22(14-18)32-28(36)21(25(33)30-29(32)37)13-16-8-10-23(39-2)17(12-16)15-31-26(34)19-6-4-5-7-20(19)27(31)35/h4-14H,15H2,1-3H3,(H,30,33,37)
• InChIKey: WANBHYLMODYXKL-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3848465) is 1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)c1.

What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is WANBHYLMODYXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O8/c1-38-18-9-11-24(40-3)22(14-18)32-28(36)21(25(33)30-29(32)37)13-16-8-10-23(39-2)17(12-16)15-31-26(34)19-6-4-5-7-20(19)27(31)35/h4-14H,15H2,1-3H3,(H,30,33,37).

What are the key properties of 1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 541.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3848465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).